(17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol

C21H30N2O — CID 142985555

IUPAC(17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol
SMILESC[C@@H]1CCC2C3CCC4=Cc5[nH]ncc5CC4(C)C3C(O)CC21C
InChIInChI=1S/C21H30N2O/c1-12-4-7-16-15-6-5-14-8-17-13(11-22-23-17)9-21(14,3)19(15)18(24)10-20(12,16)2/h8,11-12,15-16,18-19,24H,4-7,9-10H2,1-3H3,(H,22,23)/t12-,15?,16?,18?,19?,20?,21?/m1/s1
InChIKeySJXMFGKWHWMMPF-MWZLISMUSA-N
MW326.48 g/mol
LogP4.20
Rot. Bonds

About (17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol

(17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol (PubChem CID 142985555) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is (17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol.

Molecular Properties

Compound Name(17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol
PubChem CID142985555
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name(17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol
SMILESC[C@@H]1CCC2C3CCC4=Cc5[nH]ncc5CC4(C)C3C(O)CC21C
InChIInChI=1S/C21H30N2O/c1-12-4-7-16-15-6-5-14-8-17-13(11-22-23-17)9-21(14,3)19(15)18(24)10-20(12,16)2/h8,11-12,15-16,18-19,24H,4-7,9-10H2,1-3H3,(H,22,23)/t12-,15?,16?,18?,19?,20?,21?/m1/s1
InChIKeySJXMFGKWHWMMPF-MWZLISMUSA-N
XLogP4.20
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol with MolForge

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Related Compounds

(17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol
CID 142985137
ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate
CID 142968528
(1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one
CID 142968697
S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
CID 91804527
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441
(8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69348820
(10R,11R,13R,17R)-17-ethenyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 89069921
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027699
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027700
3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol
CID 142985288
(17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl) 4-methylthiadiazole-5-carboxylate
CID 68750613
1-[(1S,2R,13S,14S,16R,17S,18S,20S)-20-hydroxy-7-(3-hydroxyphenyl)-2,16,17,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propan-1-one
CID 59810285

Frequently Asked Questions

What is the IUPAC name of (17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol?
The IUPAC name of (17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol (CID 142985555) is (17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol.
What is the SMILES notation for (17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol?
The canonical SMILES for (17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol is C[C@@H]1CCC2C3CCC4=Cc5[nH]ncc5CC4(C)C3C(O)CC21C.
What is the InChIKey of (17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol?
The InChIKey is SJXMFGKWHWMMPF-MWZLISMUSA-N. The full InChI is InChI=1S/C21H30N2O/c1-12-4-7-16-15-6-5-14-8-17-13(11-22-23-17)9-21(14,3)19(15)18(24)10-20(12,16)2/h8,11-12,15-16,18-19,24H,4-7,9-10H2,1-3H3,(H,22,23)/t12-,15?,16?,18?,19?,20?,21?/m1/s1.
What are the key properties of (17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol?
(17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol has a molecular weight of 326.48 g/mol, XLogP of 4.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol is sourced from PubChem (CID 142985555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).